README.md

metadata

license: apache-2.0
pipeline_tag: graph-ml

Model Card for Model ID

This repository contains the FlashMD universal models. These are models designed to run accelerated molecular dynamics for chemical systems across the periodic table.

Model Details

These models offer acceleration with respect to traditional molecular dynamics by allowing the use of larger steps. Each FlashMD model follows the following naming convention: flashmd_{mlip}_{timestep}fs.ckpt, where "mlip" is the name of the MLIP (machine-learned interatomic potential) that was used to generate the training trajectories for the FlashMD model, and {timestep} is the FlashMD timestep in fs. The corresponding MLIP is also made available as mlip_{mlip}.ckpt.

At the moment, we have:

• mlip = "pet-omatpes" (with timestep={1,2,4,8,16,32,64,128}): these are FlashMD models trained on the PET-OMATPES MLIP, and therefore allowing to run FlashMD at the r2SCAN level of theory
• earlier models used in the reference paper ("flashmd_{timestep}fs.pt", with timestep={1,4,8,16,32,64}), only supported by flashmd<=0.1.2 and useful to reproduce older results. These are trained on the PET-MAD MLIP and therefore reproduce molecular dynamics at the PBEsol level of theory

Model Sources

• Repository: https://github.com/lab-cosmo/flashmd
• Paper: https://arxiv.org/abs/2505.19350
• Demo: https://atomistic-cookbook.org/examples/flashmd/flashmd-demo.html

How to use

These models are supposed to be used with the flashmd package, which is available on PyPI (pip install flashmd).